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Pm5(SmDy2)2

Alexandria ALEX

Alex-ID: agm005649700 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(SmDy2)2
Alex-ID
agm005649700
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.00
ų
Cell a
3.5528
Å
Cell b
11.6858
Å
Cell c
9.0614
Å
α angle
93.94
°
β angle
101.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(SmDy2)2
Pm
5.00 · 45.5%
Sm
2.00 · 18.2%
Dy
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
0.0725
eV/atom
Corrected total energy
-50.8181
eV
Raw total energy
-50.8181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_643_spg12

Decomposition

Pm3Sm2Dy Pm3SmDy4 Pm

Computed at

2023-06-22 09:43:15.608186

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005649700).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005649700
data_agm005649700
_cell_length_a     3.55283
_cell_length_b     11.68579
_cell_length_c     9.06142
_cell_angle_alpha  93.94095
_cell_angle_beta   101.30552
_cell_angle_gamma  89.99994
_cell_volume       368.00172
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.90431 0.46424 0.80862 1.00000
  Pm2 Pm 0.09569 0.53576 0.19138 1.00000
  Pm3 Pm 0.82367 0.93061 0.64735 1.00000
  Pm4 Pm 0.50000 0.00000 0.00000 1.00000
  Pm5 Pm 0.17633 0.06939 0.35265 1.00000
  Sm1 Sm 0.71613 0.35211 0.43226 1.00000
  Sm2 Sm 0.28387 0.64789 0.56774 1.00000
  Dy1 Dy 0.35978 0.20318 0.71956 1.00000
  Dy2 Dy 0.96637 0.74129 0.93275 1.00000
  Dy3 Dy 0.64022 0.79682 0.28044 1.00000
  Dy4 Dy 0.03363 0.25871 0.06725 1.00000
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